2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid

C13H17FN2O3 — CID 43467079

IUPAC2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
SMILESCc1ccc(CNC(=O)CNC(C)C(=O)O)cc1F
InChIInChI=1S/C13H17FN2O3/c1-8-3-4-10(5-11(8)14)6-16-12(17)7-15-9(2)13(18)19/h3-5,9,15H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAHEZOVFZRJBCTE-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.81
Rot. Bonds6

About 2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid

2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid (PubChem CID 43467079) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
PubChem CID43467079
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
SMILESCc1ccc(CNC(=O)CNC(C)C(=O)O)cc1F
InChIInChI=1S/C13H17FN2O3/c1-8-3-4-10(5-11(8)14)6-16-12(17)7-15-9(2)13(18)19/h3-5,9,15H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAHEZOVFZRJBCTE-UHFFFAOYSA-N
XLogP0.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-2-(methylamino)acetamide
CID 43388450
(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 83193742
N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695391
2-[(3-fluoro-4-methylphenyl)methylcarbamoylamino]-N-propan-2-ylacetamide
CID 17417817
(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
CID 83195012
N-[(3-fluoro-4-methylphenyl)methyl]-2-(2-methoxyethylamino)acetamide
CID 112722635
N-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 112722669
2-[(3-fluoro-4-methylphenyl)methylamino]-N-propylpropanamide
CID 60702818
2-[(3,4-dimethylphenyl)methylamino]propanoic acid
CID 61499358
methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate
CID 63646729
2-[(3-fluoro-4-methylphenyl)methylamino]-N-propan-2-ylpropanamide
CID 112683661
N-[(3-fluoro-4-methylphenyl)methyl]-2-(2-hydroxyethylsulfanyl)acetamide
CID 43394169

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid (CID 43467079) is 2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid is Cc1ccc(CNC(=O)CNC(C)C(=O)O)cc1F.
What is the InChIKey of 2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is AHEZOVFZRJBCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8-3-4-10(5-11(8)14)6-16-12(17)7-15-9(2)13(18)19/h3-5,9,15H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid?
2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 268.29 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 43467079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).